[3-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]cyclohexyl]amino]phenyl] 2,2,2-trifluoroacetate

C37H32Cl2F3N3O2 — CID 126616230

IUPAC[3-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]cyclohexyl]amino]phenyl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1cccc(NC2CCC(n3c(C4CC4)nc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc43)CC2)c1)C(F)(F)F
InChIInChI=1S/C37H32Cl2F3N3O2/c38-26-11-6-22(7-12-26)34(23-8-13-27(39)14-9-23)25-10-19-32-33(20-25)45(35(44-32)24-4-5-24)30-17-15-28(16-18-30)43-29-2-1-3-31(21-29)47-36(46)37(40,41)42/h1-3,6-14,19-21,24,28,30,34,43H,4-5,15-18H2
InChIKeyQNCNZESVUXRYRK-UHFFFAOYSA-N
MW678.58 g/mol
LogP10.46
Rot. Bonds8

About [3-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]cyclohexyl]amino]phenyl] 2,2,2-trifluoroacetate

[3-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]cyclohexyl]amino]phenyl] 2,2,2-trifluoroacetate (PubChem CID 126616230) has the molecular formula C37H32Cl2F3N3O2 and a molecular weight of 678.58 g/mol. Its IUPAC name is [3-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]cyclohexyl]amino]phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]cyclohexyl]amino]phenyl] 2,2,2-trifluoroacetate
PubChem CID126616230
Molecular FormulaC37H32Cl2F3N3O2
Molecular Weight678.58 g/mol
Exact Mass677.18
IUPAC Name[3-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]cyclohexyl]amino]phenyl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1cccc(NC2CCC(n3c(C4CC4)nc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc43)CC2)c1)C(F)(F)F
InChIInChI=1S/C37H32Cl2F3N3O2/c38-26-11-6-22(7-12-26)34(23-8-13-27(39)14-9-23)25-10-19-32-33(20-25)45(35(44-32)24-4-5-24)30-17-15-28(16-18-30)43-29-2-1-3-31(21-29)47-36(46)37(40,41)42/h1-3,6-14,19-21,24,28,30,34,43H,4-5,15-18H2
InChIKeyQNCNZESVUXRYRK-UHFFFAOYSA-N
XLogP10.46
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.58
LogP ≤ 510.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]cyclohexyl]amino]phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]cyclohexyl]amino]phenyl] 2,2,2-trifluoroacetate (CID 126616230) is [3-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]cyclohexyl]amino]phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]cyclohexyl]amino]phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]cyclohexyl]amino]phenyl] 2,2,2-trifluoroacetate is O=C(Oc1cccc(NC2CCC(n3c(C4CC4)nc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc43)CC2)c1)C(F)(F)F.
What is the InChIKey of [3-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]cyclohexyl]amino]phenyl] 2,2,2-trifluoroacetate?
The InChIKey is QNCNZESVUXRYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32Cl2F3N3O2/c38-26-11-6-22(7-12-26)34(23-8-13-27(39)14-9-23)25-10-19-32-33(20-25)45(35(44-32)24-4-5-24)30-17-15-28(16-18-30)43-29-2-1-3-31(21-29)47-36(46)37(40,41)42/h1-3,6-14,19-21,24,28,30,34,43H,4-5,15-18H2.
What are the key properties of [3-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]cyclohexyl]amino]phenyl] 2,2,2-trifluoroacetate?
[3-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]cyclohexyl]amino]phenyl] 2,2,2-trifluoroacetate has a molecular weight of 678.58 g/mol, XLogP of 10.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]cyclohexyl]amino]phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 126616230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).